<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290203</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.6055"
                        y3="0.98523"
                        z3="0.75189"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.33567"
                        y3="-2.27641"
                        z3="0.50089"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.35778"
                        y3="1.40694"
                        z3="-0.64716"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.12295"
                        y3="-1.23726"
                        z3="-0.0659"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.23732"
                        y3="0.49596"
                        z3="1.55847"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.31145"
                        y3="1.64584"
                        z3="2.08624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.58482"
                        y3="0.40325"
                        z3="0.44517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.57182"
                        y3="-0.70777"
                        z3="0.33585"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.83842"
                        y3="0.87095"
                        z3="-1.96567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.00796"
                        y3="2.71889"
                        z3="-0.31641"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.21109"
                        y3="-0.43438"
                        z3="0.20527"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.28178"
                        y3="-1.49086"
                        z3="0.12986"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.97811"
                        y3="-2.06174"
                        z3="0.38193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.21585"
                        y3="1.66947"
                        z3="-3.11187"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.20975"
                        y3="3.43978"
                        z3="0.77083"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.70341"
                        y3="-2.82923"
                        z3="0.18697"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.26586"
                        y3="-0.11042"
                        z3="0.35244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.06464"
                        y3="-3.11865"
                        z3="0.30805"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.86874"
                        y3="-0.28774"
                        z3="0.61174"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.19351"
                        y3="-0.73608"
                        z3="-0.57832"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.90985"
                        y3="0.87761"
                        z3="1.14667"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.4615"
                        y3="-0.25495"
                        z3="-0.46886"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.79632"
                        y3="-1.77033"
                        z3="-1.56953"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.97444"
                        y3="1.41595"
                        z3="2.24227"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4446"
                        y3="0.90755"
                        z3="1.43183"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.61945"
                        y3="-0.01224"
                        z3="0.45094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9460"
                        y3="0.8709"
                        z3="-2.05322"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.51456"
                        y3="-0.19182"
                        z3="-2.04507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.06916"
                        y3="2.60902"
                        z3="-0.00572"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.01008"
                        y3="3.34319"
                        z3="-1.23896"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.87776"
                        y3="0.60996"
                        z3="0.16099"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.12598"
                        y3="1.7395"
                        z3="-2.98984"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.59754"
                        y3="2.69573"
                        z3="-3.15358"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.41795"
                        y3="1.19434"
                        z3="-4.07663"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.14403"
                        y3="3.4863"
                        z3="0.50577"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.27319"
                        y3="2.92702"
                        z3="1.73744"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.56791"
                        y3="4.46457"
                        z3="0.90851"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.62206"
                        y3="-1.89687"
                        z3="-0.66813"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.01556"
                        y3="-3.64493"
                        z3="0.14563"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.40093"
                        y3="-4.15016"
                        z3="0.35035"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.32774"
                        y3="-0.54828"
                        z3="-1.03597"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.22124"
                        y3="-1.3192"
                        z3="-2.39491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.18991"
                        y3="-2.57035"
                        z3="-1.11983"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.66935"
                        y3="-2.26055"
                        z3="-2.02724"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.55048"
                        y3="-3.23898"
                        z3="0.55015"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.43742"
                        y3="2.02197"
                        z3="2.99074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C18H22N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.28379999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,9,10,16,18,11,7,22,24,20,8,12,13,17,19,21,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46SONNN2N2CC3CCC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;s2s8;s9;s10;s12;;s13s16;s4s5s17;s17;s1s6s17;s1s20;s20;s5s6;s7;s7;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s4;s16;s18;s22;s23;s23;s23;s2;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22716.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000290203.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290203</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 17 18 20 20 22 23 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">21 22 13 45 7 9 10 12 19 38 19 24 21 24 8 25 26 11 13 14 27 28 15 29 30 12 31 16 18 32 33 34 35 36 37 18 39 19 20 21 40 22 23 41 42 43 44 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.7443 1.7461 1.3796 0.9875 1.5007 1.5023 1.5011 1.4408 1.3845 1.0232 1.3817 1.3628 1.3532 1.3656 1.5075 1.1169 1.1149 1.3941 1.4144 1.5294 1.111 1.1139 1.5293 1.1112 1.1139 1.4091 1.0971 1.4044 1.3989 1.0989 1.0957 1.0942 1.0992 1.096 1.0943 1.3969 1.0881 1.432 1.4554 1.4219 1.0858 1.3606 1.4866 1.0761 1.1025 1.1 1.1009 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">21 13 7 7 9 12 12 19 19 21 3 3 3 8 8 25 7 7 11 3 3 3 14 14 27 3 3 3 15 15 29 8 8 12 4 4 11 2 2 8 9 9 9 32 32 33 10 10 10 35 35 36 12 12 18 19 19 20 13 13 16 4 4 5 17 17 22 1 1 6 1 1 20 20 20 20 42 42 43 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 45 9 10 10 19 38 38 24 24 8 25 26 25 26 26 11 13 13 14 27 28 27 28 28 15 29 30 29 30 30 12 31 31 11 16 16 8 18 18 32 33 34 33 34 34 35 36 37 36 37 37 18 39 39 20 21 21 16 40 40 5 17 17 22 23 23 6 17 17 20 41 41 42 43 44 43 44 44 6 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">91.962 111.7186 110.5984 111.0161 111.5086 125.4071 116.2373 117.8675 118.6528 114.6286 109.7838 108.785 113.1655 108.2081 110.4448 106.2714 121.21 120.673 118.1113 109.9535 112.8381 108.0573 110.2901 109.05 106.5106 110.0323 112.8819 107.9488 110.26 109.0014 106.5683 120.1145 119.1445 120.741 121.2189 117.7739 120.9542 115.7503 121.9756 122.2739 110.7183 112.0707 111.0314 106.8585 107.9838 107.9857 110.7663 112.1008 111.1038 106.7739 107.9414 107.9521 119.5732 120.9636 119.4616 133.1895 115.2639 111.5459 118.9695 120.8952 120.134 118.5659 121.4549 119.979 112.9871 123.7229 123.275 123.5046 110.8998 125.5955 112.5971 119.7122 127.6897 110.7237 112.3774 112.0322 108.4278 106.5348 106.4564 125.8651 116.6263 117.5079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">22 22 21 21 45 45 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 19 19 38 38 12 12 38 38 24 24 19 19 24 24 21 21 3 3 25 25 26 26 7 7 13 13 7 7 11 11 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 31 31 4 4 11 11 2 2 8 8 12 12 39 39 20 20 21 21 19 19 21 21 19 19 20 20 17 17 23 23 17 17 17 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">21 21 22 22 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 19 19 19 19 19 19 24 24 21 21 24 24 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">6 17 20 41 8 18 8 25 26 8 25 26 14 27 28 14 27 28 15 29 30 15 29 30 11 16 11 16 5 17 5 17 4 17 6 46 1 17 5 46 11 13 11 13 11 13 12 31 12 31 2 18 2 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 4 16 4 16 18 39 18 39 16 40 16 40 13 40 13 40 4 5 4 5 22 23 22 23 1 6 1 6 1 41 1 41 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">179.2633 -0.6177 0.1107 -179.5561 178.5752 -1.5979 -74.8168 166.9474 49.0788 160.8511 42.6154 -75.2532 161.8785 -74.5349 42.9584 -74.0716 49.5151 167.0084 -73.7038 49.9341 167.4543 162.4822 -73.8799 43.6402 -45.8587 136.7641 142.3622 -35.0151 0.0755 -179.761 171.7335 -8.103 -178.9282 0.9108 0.2365 179.9066 -179.6381 0.2251 -0.7978 179.5347 -49.5252 131.3569 69.0673 -110.0507 -174.994 5.888 -178.8199 1.2671 0.3199 -179.5931 -1.3602 178.8135 179.4952 -0.3312 -50.5835 68.6216 -170.5229 -175.6451 -56.44 64.4155 67.7258 -173.069 -52.2135 -50.6039 68.5464 -170.5695 -175.7561 -56.6057 64.2783 67.5908 -173.2589 -52.3748 -177.1626 0.1314 2.749 -179.957 176.7965 -3.6559 -0.5881 178.9595 -179.9335 0.478 -0.1179 -179.7063 0.5726 -179.8358 -178.9819 0.6098 -1.8665 178.2993 178.4711 -1.3631 179.4354 -1.9313 -0.8928 177.7404 -179.3131 0.809 0.9515 -178.9264 0.4226 -179.9431 -178.2177 1.4166 -73.1071 48.3101 168.1184 105.3879 -133.1949 -13.3866</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">250</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 93234 LenC2= 15598 LenP2D= 47898.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 292 RedAO= T EigKep= 4.17D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 250</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00192 0.00274 0.00331 0.00389 0.00435 0.00474 0.00625 0.00827 0.01412 0.01476 0.01508 0.01545 0.01637 0.01764 0.01771 0.01811 0.01906 0.01944 0.01961 0.01985 0.02002 0.02031 0.02066 0.02074 0.02111 0.02121 0.02176 0.02277 0.02343 0.02348 0.04095 0.04434 0.04831 0.05070 0.05412 0.05430 0.05465 0.05486 0.05634 0.05712 0.06300 0.07115 0.07364 0.09382 0.09450 0.10119 0.12868 0.12919 0.13563 0.14815 0.15781 0.15986 0.15998 0.16000 0.16000 0.16000 0.16002 0.16006 0.16017 0.16018 0.16041 0.16067 0.16134 0.16152 0.16377 0.19222 0.19555 0.21171 0.22401 0.22967 0.23206 0.23346 0.23490 0.23694 0.23900 0.24244 0.24747 0.24826 0.24935 0.25005 0.25327 0.26052 0.26271 0.28899 0.29424 0.29817 0.30001 0.31536 0.31970 0.32132 0.32173 0.32251 0.32313 0.32443 0.32526 0.32818 0.33382 0.33434 0.33556 0.33648 0.33752 0.33819 0.33866 0.33931 0.34170 0.34265 0.34357 0.34571 0.34625 0.35065 0.35396 0.36617 0.37235 0.38026 0.39385 0.40748 0.41125 0.42174 0.44118 0.44453 0.45205 0.45501 0.46372 0.47404 0.47701 0.48992 0.49893 0.50001 0.51747 0.52749 0.53765 0.64946</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30265746D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142702 0.00000174 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000046 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000081 0.000016 0.005909 0.001427</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.171013e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 17 18 20 20 22 23 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">21 22 13 45 7 9 10 12 19 38 19 24 21 24 8 25 26 11 13 14 27 28 15 29 30 12 31 16 18 32 33 34 35 36 37 18 39 19 20 21 40 22 23 41 42 43 44 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8105 1.7998 1.4138 0.9891 1.48 1.4896 1.4858 1.4277 1.3842 1.0202 1.3702 1.3631 1.3589 1.3598 1.5266 1.107 1.1171 1.4106 1.4192 1.5406 1.12 1.1054 1.541 1.1206 1.1049 1.4191 1.09 1.4206 1.4129 1.1039 1.1053 1.1062 1.1037 1.1053 1.1063 1.4077 1.0978 1.4513 1.4605 1.4277 1.0977 1.3833 1.5165 1.0893 1.1082 1.1081 1.103 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">21 13 7 7 9 12 12 19 19 21 3 3 3 8 8 25 7 7 11 3 3 3 14 14 27 3 3 3 15 15 29 8 8 12 4 4 11 2 2 8 9 9 9 32 32 33 10 10 10 35 35 36 12 12 18 19 19 20 13 13 16 4 4 5 17 17 22 1 1 6 1 1 20 20 20 20 42 42 43 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 45 9 10 10 19 38 38 24 24 8 25 26 25 26 26 11 13 13 14 27 28 27 28 28 15 29 30 29 30 30 12 31 31 11 16 16 8 18 18 32 33 34 33 34 34 35 36 37 36 37 37 18 39 39 20 21 21 16 40 40 5 17 17 22 23 23 6 17 17 20 41 41 42 43 44 43 44 44 6 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">88.973 110.6156 112.0814 112.8278 113.2748 131.4764 113.6804 114.8391 118.4993 113.5937 113.3942 108.5654 112.3174 108.1328 108.7025 105.3391 121.3119 119.7116 118.9644 112.977 111.1727 107.3122 110.1358 108.3941 106.5647 113.0435 111.4411 107.5548 109.7812 108.4149 106.3108 120.9363 118.7373 120.3262 124.5661 116.1868 119.2468 116.9105 122.3792 120.7084 109.7445 112.1722 110.3545 108.2382 108.6935 107.5388 110.0144 112.1045 110.4136 107.856 108.848 107.4969 120.2799 120.3788 119.3412 132.8463 114.1868 112.9669 119.8622 120.4155 119.7222 119.403 120.3394 120.2575 111.7313 126.6301 121.6386 121.8715 111.7047 126.4238 114.6241 118.3236 127.0524 112.0478 112.0272 110.4425 108.817 106.5863 106.6315 127.0387 116.2569 116.7043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">22 22 21 21 45 45 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 19 19 38 38 12 12 38 38 24 24 19 19 24 24 21 21 3 3 25 25 26 26 7 7 13 13 7 7 11 11 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 31 31 4 4 11 11 2 2 8 8 12 12 39 39 20 20 21 21 19 19 21 21 19 19 20 20 17 17 23 23 17 17 17 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">21 21 22 22 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 19 19 19 19 19 19 24 24 21 21 24 24 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">6 17 20 41 8 18 8 25 26 8 25 26 14 27 28 14 27 28 15 29 30 15 29 30 11 16 11 16 5 17 5 17 4 17 6 46 1 17 5 46 11 13 11 13 11 13 12 31 12 31 2 18 2 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 4 16 4 16 18 39 18 39 16 40 16 40 13 40 13 40 4 5 4 5 22 23 22 23 1 6 1 6 1 41 1 41 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">179.9716 0.0036 0.0122 179.9935 -178.5988 1.8972 -76.3207 163.4799 47.407 154.3764 34.1769 -81.896 155.5085 -80.0749 36.0911 -75.4219 48.9948 165.1607 -75.1806 49.0257 165.1746 156.1324 -79.6614 36.4875 3.8374 -176.3238 -176.9587 2.8801 -0.1569 179.7558 -179.3535 0.5592 -179.9971 0.0901 -0.0167 179.8713 -179.854 0.1091 -0.0795 -179.9672 -16.9239 164.355 103.5209 -75.2002 -142.6046 38.6743 -179.2474 0.93 -0.517 179.6604 -0.4262 179.0867 -179.1773 0.3355 -58.9769 61.3773 -178.7366 176.042 -63.6038 56.2823 59.8145 -179.8313 -59.9452 -57.421 62.5899 -177.5816 177.4697 -62.5194 57.3091 61.7283 -178.2608 -58.4324 -179.8406 0.3251 -0.0209 -179.8551 -179.7925 0.3047 0.0554 -179.8474 179.5221 -0.5026 0.0365 -179.9882 -0.2333 179.7912 179.6705 -0.305 -0.0485 179.8634 -179.9739 -0.0619 -179.8992 0.1552 0.0268 -179.9188 179.9229 -0.0433 -0.0176 -179.9839 -0.0243 179.9963 179.9244 -0.055 -61.4768 61.1559 179.8613 118.5825 -118.7848</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.605497"
                                 y3="0.985228"
                                 z3="0.75189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.335673"
                                 y3="-2.276406"
                                 z3="0.500885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.357784"
                                 y3="1.406942"
                                 z3="-0.647158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.122951"
                                 y3="-1.237257"
                                 z3="-0.065896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.237315"
                                 y3="0.495959"
                                 z3="1.55847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.311447"
                                 y3="1.645836"
                                 z3="2.086244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.584821"
                                 y3="0.403247"
                                 z3="0.44517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.571822"
                                 y3="-0.707771"
                                 z3="0.335847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.838421"
                                 y3="0.870949"
                                 z3="-1.965671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.007956"
                                 y3="2.718891"
                                 z3="-0.316409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.211093"
                                 y3="-0.434377"
                                 z3="0.205267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.28178"
                                 y3="-1.490864"
                                 z3="0.129855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.97811"
                                 y3="-2.061735"
                                 z3="0.38193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.215851"
                                 y3="1.669468"
                                 z3="-3.111867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.209748"
                                 y3="3.439777"
                                 z3="0.770832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.70341"
                                 y3="-2.829225"
                                 z3="0.186974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.265857"
                                 y3="-0.110421"
                                 z3="0.352444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.064639"
                                 y3="-3.118652"
                                 z3="0.308054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.868737"
                                 y3="-0.287744"
                                 z3="0.611744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.193514"
                                 y3="-0.736077"
                                 z3="-0.578321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.909848"
                                 y3="0.877611"
                                 z3="1.146665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.461495"
                                 y3="-0.254953"
                                 z3="-0.468857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.796316"
                                 y3="-1.770332"
                                 z3="-1.569529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.97444"
                                 y3="1.415948"
                                 z3="2.24227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.444595"
                                 y3="0.907554"
                                 z3="1.431833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.619445"
                                 y3="-0.012236"
                                 z3="0.450943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.946001"
                                 y3="0.8709"
                                 z3="-2.053223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.514562"
                                 y3="-0.191819"
                                 z3="-2.04507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.069163"
                                 y3="2.609021"
                                 z3="-0.005719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.010076"
                                 y3="3.343192"
                                 z3="-1.238957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.877762"
                                 y3="0.60996"
                                 z3="0.160994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.125981"
                                 y3="1.7395"
                                 z3="-2.989837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.597537"
                                 y3="2.695732"
                                 z3="-3.153583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.417946"
                                 y3="1.194338"
                                 z3="-4.076626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.144025"
                                 y3="3.486299"
                                 z3="0.50577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.273192"
                                 y3="2.927015"
                                 z3="1.737441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.567905"
                                 y3="4.464567"
                                 z3="0.908513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.622064"
                                 y3="-1.896869"
                                 z3="-0.668126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.015563"
                                 y3="-3.644932"
                                 z3="0.145632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.400927"
                                 y3="-4.150161"
                                 z3="0.350345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.32774"
                                 y3="-0.548283"
                                 z3="-1.035974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.221243"
                                 y3="-1.319203"
                                 z3="-2.394909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.189911"
                                 y3="-2.570348"
                                 z3="-1.119833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.669349"
                                 y3="-2.260554"
                                 z3="-2.027238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.550483"
                                 y3="-3.238979"
                                 z3="0.550151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.437419"
                                 y3="2.021966"
                                 z3="2.990743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.28379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,9,10,16,18,11,7,22,24,20,8,12,13,17,19,21,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46SONNN2N2CC3CCC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;s2s8;s9;s10;s12;;s13s16;s4s5s17;s17;s1s6s17;s1s20;s20;s5s6;s7;s7;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s4;s16;s18;s22;s23;s23;s23;s2;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 10.465568 0.000000 9.081607 3.980116 0.000000 5.069658 5.585485 5.235135 0.000000 4.468889 6.313691 5.177801 2.378168 0.000000 2.734880 8.739324 7.211602 4.211110 2.429565 0.000000 9.213833 2.783419 1.500710 5.011543 4.949851 7.196920 0.000000 8.361093 2.366226 2.460904 3.754078 4.177714 6.573904 1.507475 0.000000 9.827807 4.029516 1.502257 5.715671 6.190580 8.254640 2.468848 3.064900 0.000000 9.826766 5.072313 1.501109 6.483831 5.997455 7.778036 2.474117 3.772258 2.482679 0.000000 6.984266 3.639157 2.953873 2.483124 2.948116 5.321534 2.528587 1.394051 3.649616 4.247080 0.000000 6.417008 4.145936 4.296839 1.440800 2.880287 5.155349 3.820623 2.428983 4.755953 5.639643 1.409069 0.000000 9.115874 1.379569 3.637979 4.207020 5.069108 7.497286 2.539337 1.414359 3.853829 4.939903 2.408704 2.767604 0.000000 9.654687 5.465885 2.482711 6.045841 6.558953 8.344252 3.793675 4.237071 1.529376 3.089224 4.410056 5.394927 5.117129 0.000000 9.150613 5.832266 2.482948 6.430167 5.390993 6.890175 3.076890 4.218805 3.805595 1.529348 4.395857 5.770188 5.520103 4.267245 0.000000 7.394017 3.687477 5.068194 2.435960 4.087085 6.304956 4.337980 2.830847 5.305984 6.477269 2.448137 1.404366 2.408591 6.118247 6.776652 0.000000 2.614177 7.905491 6.868349 2.456993 2.436633 2.468315 6.870534 5.868185 7.537076 7.833309 4.491068 3.813253 6.541836 7.561878 7.396784 4.813975 0.000000 8.710328 2.429847 4.802672 3.720244 5.052905 7.400311 3.838428 2.463809 4.922707 6.184120 2.818588 2.420751 1.398914 5.995602 6.673712 1.396915 6.120916 0.000000 3.950123 6.516270 5.636782 1.384546 1.381729 2.827418 5.499683 4.468904 6.368461 6.666097 3.109996 2.510864 5.166409 6.599166 6.301645 3.640810 1.432000 4.855689 0.000000 2.593463 8.734090 7.849801 3.153112 3.850052 3.681231 7.927679 6.826879 8.307783 8.903343 5.469443 4.593416 7.356062 8.191715 8.606176 5.380224 1.455444 6.754762 2.649876 0.000000 1.744321 8.851750 7.504430 3.702670 2.730874 1.353167 7.542359 6.721823 8.349991 8.259692 5.369505 4.920703 7.527851 8.338928 7.575922 5.995314 1.421872 7.236566 2.410462 2.379082 0.000000 1.746141 10.050431 8.976267 4.466572 4.745273 3.842427 9.116167 8.086209 9.486651 9.926605 6.708954 5.905179 8.672672 9.272822 9.506751 6.712901 2.348670 8.089935 3.751891 1.360602 2.510024 0.000000 4.031778 8.406662 7.882067 3.113192 4.633459 5.026925 7.953907 6.731469 8.088418 9.090110 5.478031 4.426836 7.055916 7.961251 9.039218 4.945108 2.594354 6.300324 3.266738 1.486588 3.795023 2.506127 0.000000 3.948585 7.515546 6.064774 3.618309 1.362834 1.365570 5.929630 5.367786 7.196745 6.635779 4.209597 4.242921 6.331105 7.461245 5.756459 5.423709 2.751182 6.373221 2.360584 4.184643 2.288222 4.722465 5.291637 0.000000 9.075931 3.434863 2.139890 5.263638 4.701673 6.827695 1.116912 2.138269 3.420449 2.579664 2.879891 4.177434 3.183800 4.612813 2.627590 4.798675 6.872519 4.401987 5.507520 8.067401 7.360031 9.180549 8.283118 5.502837 0.000000 10.277886 2.282430 2.193554 5.894312 5.982183 8.265740 1.114947 2.165589 2.688873 2.902034 3.443170 4.593993 2.626631 4.182322 3.742455 4.831194 7.886528 4.024583 6.496019 8.902335 8.603761 10.125724 8.831661 6.980536 1.785618 0.000000 10.918601 4.098964 2.187874 6.725026 7.170656 9.269367 2.883310 3.719756 1.111035 2.703983 4.555663 5.665573 4.289862 2.179875 4.193923 6.058794 8.613062 5.458425 7.408452 9.396193 9.416230 10.587433 9.145391 8.163384 3.794889 2.675335 0.000000 9.611654 3.391403 2.129501 5.149427 6.003239 8.187743 2.561315 2.612227 1.113851 3.421102 3.229368 4.107152 3.110417 2.166027 4.605508 4.454268 7.192272 4.025645 6.003980 7.865240 8.151854 9.113618 7.494450 7.148101 3.647242 2.735525 1.782822 0.000000 10.824003 4.966090 2.187523 7.289702 6.832524 8.691298 2.696667 4.165872 2.894310 1.111198 4.918485 6.304480 5.132128 3.737068 2.179590 6.976493 8.774748 6.475481 7.543670 9.864823 9.216746 10.922985 10.011042 7.489274 2.756949 2.698476 2.688588 3.797426 0.000000 10.098649 5.891769 2.127152 6.978865 6.592985 8.218435 3.414733 4.578087 2.582550 1.113935 4.918345 6.256352 5.736328 2.634376 2.165434 7.146051 8.209702 6.923395 7.153267 9.185628 8.631076 10.161218 9.337942 7.186629 3.658582 3.806046 2.766083 3.659461 1.783690 0.000000 6.520938 4.517055 2.727416 2.732497 2.537614 4.725368 2.729772 2.153329 3.654630 3.804421 1.097137 2.183947 3.405617 4.159427 3.717247 3.443700 4.210128 3.915718 2.924432 5.298702 4.895344 6.428916 5.523360 3.621655 2.879622 3.804128 4.639118 3.530196 4.646706 4.386549 0.000000 8.622366 5.761543 2.667598 5.288296 5.791826 7.439153 3.963970 4.153081 2.176177 3.412954 3.971329 4.854772 5.152118 1.098914 4.267098 5.743612 6.607947 5.872094 5.747945 7.202771 7.367817 8.240326 7.029210 6.655305 4.688501 4.596184 3.095840 2.559440 4.280578 3.031043 3.572345 0.000000 10.142701 6.214671 2.828538 6.876425 7.100580 8.734537 4.266928 4.981169 2.190660 2.866799 5.174415 6.269194 5.959617 1.095738 4.013106 7.075340 8.202006 6.938283 7.277291 8.894367 8.840731 9.898503 8.782028 7.861298 4.924125 4.622769 2.521737 3.094129 3.475953 2.062810 4.768023 1.762575 0.000000 10.236250 5.817379 3.436578 6.528274 7.342581 9.136167 4.593508 4.878920 2.176582 4.100196 5.085029 5.894093 5.538428 1.094235 5.346325 6.460344 8.123563 6.297519 7.219861 8.596451 9.004424 9.693344 8.192703 8.309957 5.515984 4.837179 2.556115 2.461298 4.615206 3.608401 4.975083 1.774115 1.771566 0.000000 8.146841 6.165396 2.669490 5.771648 4.635059 5.970542 3.403641 4.219254 3.977317 2.176955 4.041332 5.327422 5.611748 4.187718 1.099176 6.485588 6.498210 6.608386 5.509709 7.692081 6.623094 8.531752 8.199188 4.925803 3.032985 4.286077 4.608669 4.681208 3.096396 2.558652 3.161585 3.907800 4.016038 5.279613 0.000000 9.141825 5.452846 2.829150 6.318169 5.127059 6.717183 2.852452 3.958289 4.273164 2.191231 4.230693 5.572301 5.178041 5.010040 1.096031 6.491689 7.341893 6.328810 6.167763 8.633232 7.493006 9.554445 9.109284 5.484142 2.049634 3.479464 4.625476 4.908439 2.522942 3.094373 3.686735 5.007339 4.907220 6.068484 1.762053 0.000000 9.812321 6.796789 3.437053 7.447443 6.265974 7.527136 4.087700 5.298416 4.609577 2.177490 5.481676 6.846319 6.574022 4.909173 1.094270 7.869266 8.242574 7.754068 7.227005 9.460285 8.296973 10.281103 9.962249 6.464563 3.597417 4.621350 4.856488 5.514384 2.555904 2.462646 4.759585 4.970138 4.430607 5.963933 1.773878 1.771452 0.000000 5.117682 6.083195 5.976160 1.023173 3.291107 4.794927 5.800139 4.473320 6.257902 7.288763 3.305825 2.103862 4.721377 6.488147 7.341444 2.647322 2.633442 4.004680 2.070796 2.822739 4.028047 4.180529 2.357098 4.423724 6.160004 6.615179 7.260752 5.584630 8.094093 7.713954 3.636037 5.715012 7.383340 6.824598 6.673826 7.281493 8.359990 0.000000 7.283769 4.575186 6.126126 2.658562 4.542661 6.528480 5.425886 3.918885 6.301109 7.543237 3.437427 2.174551 3.394765 7.021124 7.809392 1.088122 4.806241 2.151881 3.862930 5.142064 6.051522 6.444201 4.555216 5.817697 5.861069 5.896863 7.060086 5.402309 8.061593 8.182709 4.347686 6.588587 8.008953 7.282512 7.459757 7.519325 8.898719 2.509735 0.000000 9.520309 2.697566 5.726428 4.590859 6.023521 8.320946 4.705754 3.446660 5.713306 7.085971 3.904331 3.407530 2.166947 6.820491 7.644486 2.157111 6.959306 1.085767 5.763387 7.483652 8.107928 8.812572 6.910523 7.328355 5.276300 4.696208 6.120915 4.758851 7.275494 7.827233 5.001464 6.776468 7.783035 7.013991 7.642361 7.264386 8.711310 4.722189 2.477214 0.000000 2.463686 10.911312 9.888552 5.339060 5.808098 4.864198 10.067674 9.006083 10.306764 10.863646 7.641182 6.777416 9.534140 10.015382 10.494420 7.492354 3.390362 8.879484 4.760836 2.190807 3.555740 1.076125 2.861152 5.792781 10.183716 11.060702 11.408160 9.900316 11.870947 11.047860 7.395507 8.973123 10.654531 10.356674 9.509239 10.580521 11.262037 4.908909 7.129446 9.543848 0.000000 4.571369 8.149162 7.332810 3.135896 4.781212 5.374042 7.573334 6.433543 7.404044 8.537428 5.214349 4.321466 6.833313 7.133187 8.603921 4.934490 3.001848 6.203594 3.454438 2.141340 4.224087 3.140228 1.102487 5.526210 8.002237 8.442951 8.462693 6.838454 9.479979 8.681367 5.201553 6.188894 7.949280 7.295539 7.764850 8.791153 9.510895 2.423397 4.705289 6.867280 3.477261 0.000000 4.688339 7.703736 7.675583 2.675862 4.515327 5.298104 7.562308 6.227822 7.871176 8.968324 5.068244 3.844430 6.368553 7.935870 8.980638 4.114937 2.867858 5.472641 3.155018 2.159862 4.188525 3.308310 1.099991 5.354593 7.913499 8.366440 8.882931 7.173801 9.812208 9.317937 5.319853 7.094393 8.828204 8.159611 8.232644 8.953028 9.963548 1.765151 3.582264 5.992888 3.733865 1.786663 0.000000 4.374360 9.353185 8.932526 4.179825 5.677546 5.833054 9.018867 7.773665 9.065994 10.149750 6.549702 5.455195 8.020427 8.876817 10.119444 5.838892 3.500821 7.178894 4.324307 2.156342 4.527536 2.660542 1.100910 6.245630 9.372202 9.873095 10.112450 8.441350 11.074200 10.361263 6.618055 7.943774 9.704372 9.029984 9.266311 10.206255 11.031693 3.356397 5.319360 7.694954 2.581615 1.765881 1.762978 0.000000 11.001298 0.987480 4.943750 6.047666 6.961686 9.382481 3.769527 3.219944 4.871129 6.044955 4.374501 4.631887 1.971436 6.267732 6.815574 3.885842 8.421528 2.500502 7.065406 9.164903 9.427584 10.496785 8.736076 8.191839 4.381106 3.229004 4.881096 4.134427 5.897213 6.842362 5.334290 6.572289 7.060209 6.507227 7.142995 6.407855 7.774220 6.433179 4.601870 2.343238 11.317746 8.529868 7.946673 9.623178 0.000000 4.843569 7.616035 6.050335 4.479338 2.102414 2.114609 5.858591 5.529372 7.329759 6.408983 4.561481 4.845648 6.555869 7.682384 5.341756 5.998193 3.853684 6.774008 3.343715 5.285932 3.289845 5.774632 6.382946 1.102661 5.244633 6.875621 8.216727 7.401511 7.187421 7.022194 3.919350 6.967420 7.972295 8.614363 4.598489 4.957795 5.946028 5.364577 6.498466 7.733030 6.836364 6.584124 6.407606 7.346120 8.336006 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3514424 0.1102506 0.0982914</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6070 -4.9108 -3.5220</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2532</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.3837 -134.5573 -154.1185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7071 14.4779 0.1588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9695 8.7959 -10.7653 7.7071 14.4779 0.1588</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.4856 -89.0791 -61.4225 95.4758 -85.7849 -84.4687 41.1052 -6.7977 -19.9100 -2.8716</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10488.9492 -2567.8308 -1547.9644 -2.8986 871.5263 -247.8836 -111.4677 570.4633 -56.4377 -2095.2426 -2123.8628 -758.5286 -67.5127 253.4809 22.8815</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.55292"
                                 y3="1.256293"
                                 z3="-0.52089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.412955"
                                 y3="-2.644263"
                                 z3="0.235227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.399871"
                                 y3="1.457727"
                                 z3="-0.297206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.06239"
                                 y3="-1.226613"
                                 z3="-0.108664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.023284"
                                 y3="1.142253"
                                 z3="-0.315333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.054747"
                                 y3="2.473635"
                                 z3="-0.517164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.833598"
                                 y3="0.110148"
                                 z3="0.134543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.718502"
                                 y3="-0.931145"
                                 z3="0.082481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.270734"
                                 y3="1.556786"
                                 z3="-1.777879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.221778"
                                 y3="2.54494"
                                 z3="0.294494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.362623"
                                 y3="-0.549992"
                                 z3="0.004641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.331514"
                                 y3="-1.52454"
                                 z3="-0.027385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.042089"
                                 y3="-2.311756"
                                 z3="0.139991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.293813"
                                 y3="2.661423"
                                 z3="-2.223786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.898431"
                                 y3="2.80615"
                                 z3="1.778337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.676133"
                                 y3="-2.901681"
                                 z3="0.026955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.186505"
                                 y3="-0.001627"
                                 z3="-0.306719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.025683"
                                 y3="-3.292801"
                                 z3="0.112757">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.736798"
                                 y3="-0.025286"
                                 z3="-0.242372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.200047"
                                 y3="-1.05215"
                                 z3="-0.259589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.744617"
                                 y3="1.305104"
                                 z3="-0.445217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.478945"
                                 y3="-0.5349"
                                 z3="-0.361477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.953396"
                                 y3="-2.541664"
                                 z3="-0.117091">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.706126"
                                 y3="2.314685"
                                 z3="-0.446791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.196588"
                                 y3="0.174311"
                                 z3="1.178337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.702754"
                                 y3="-0.265847"
                                 z3="-0.457993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.269546"
                                 y3="1.706992"
                                 z3="-2.261911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.887765"
                                 y3="0.585295"
                                 z3="-2.140391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.317328"
                                 y3="2.341505"
                                 z3="0.175178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.013666"
                                 y3="3.468119"
                                 z3="-0.275846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.118014"
                                 y3="0.511526"
                                 z3="-0.033699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.29307"
                                 y3="2.467604"
                                 z3="-1.799943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.620421"
                                 y3="3.664844"
                                 z3="-1.894799">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.213746"
                                 y3="2.681943"
                                 z3="-3.326904">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.828602"
                                 y3="3.051612"
                                 z3="1.894301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.115088"
                                 y3="1.926987"
                                 z3="2.41225">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.502334"
                                 y3="3.649866"
                                 z3="2.162129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.660673"
                                 y3="-2.052113"
                                 z3="-0.071478">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.106353"
                                 y3="-3.671236"
                                 z3="0.000894">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.28141"
                                 y3="-4.359359"
                                 z3="0.157694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.414893"
                                 y3="-1.09222"
                                 z3="-0.354154">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.361913"
                                 y3="-2.948046"
                                 z3="-0.96156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.437611"
                                 y3="-2.78856"
                                 z3="0.832009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.909534"
                                 y3="-3.091428"
                                 z3="-0.109047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.533234"
                                 y3="-3.625974"
                                 z3="0.246516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.100538"
                                 y3="3.224155"
                                 z3="-0.499341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.28379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,9,10,16,18,11,7,22,24,20,8,12,13,17,19,21,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46SONNN2N2CC3CCC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;s2s8;s9;s10;s12;;s13s16;s4s5s17;s17;s1s6s17;s1s20;s20;s5s6;s7;s7;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s4;s16;s18;s22;s23;s23;s23;s2;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.212161 5.889814 5.910563 7.293429 5.627424 8.099367 8.247517 4.358413 6.548798 8.052764 7.537903 7.575991 7.414533 8.916808 2.245597 0.000000 9.662958 2.736978 5.941075 4.589776 6.435254 8.695965 4.731418 3.456784 6.302854 7.173081 3.921590 3.445657 2.184404 7.413702 7.522351 2.172287 7.007396 1.097708 5.923702 7.288418 8.292324 8.667130 6.500179 7.797994 5.026309 4.795707 6.826989 5.486206 7.356539 8.028579 5.011550 7.170536 8.289480 7.856649 7.631364 6.925571 8.549733 4.573393 2.489883 0.000000 2.507252 10.954383 10.140762 5.359815 5.836422 4.902293 10.330347 9.145244 10.141774 11.260037 7.804645 6.768137 9.548086 9.665760 11.229847 7.328168 3.407951 8.735209 4.799522 2.217226 3.589684 1.089338 2.866366 5.812750 10.796117 11.148800 11.208584 9.619986 12.235835 11.382340 7.708396 8.612511 10.326671 9.875979 10.376371 11.298190 12.165727 4.858385 6.824591 9.303863 0.000000 4.761425 7.872304 8.097773 2.996427 4.755769 5.448529 7.894896 6.490713 8.059274 9.447907 5.385671 4.066996 6.529129 8.065147 9.660767 4.157539 3.023404 5.504471 3.420637 2.188528 4.301436 3.265762 1.108209 5.541025 8.453355 8.513908 9.033242 7.275481 10.227451 9.799824 5.735792 7.190342 8.966023 8.269196 9.081537 9.542227 10.730157 2.118764 3.471022 5.923819 3.624047 0.000000 4.760852 7.874538 8.127560 2.994365 4.753594 5.445875 7.858718 6.473755 8.408058 9.348871 5.360780 4.067260 6.533968 8.478763 9.274364 4.193304 3.021052 5.533458 3.418003 2.188153 4.299261 3.266564 1.108053 5.538635 8.196313 8.619380 9.443653 7.760698 10.168478 9.792595 5.691549 7.545447 9.261838 8.897235 8.631425 9.043053 10.308505 2.125124 3.545017 5.969029 3.626122 1.802236 0.000000 4.414323 9.339555 9.475042 4.275284 5.750613 5.880198 9.314064 7.930349 9.555505 10.738359 6.768439 5.470867 7.993636 9.458099 10.766796 5.590544 3.543272 6.941684 4.414210 2.164415 4.560651 2.631309 1.102952 6.293008 9.759296 10.025056 10.578996 8.856778 11.583879 11.076055 7.022698 8.499075 10.273088 9.717383 10.081125 10.629451 11.797735 3.411259 4.839298 7.306742 2.514561 1.772700 1.773097 0.000000 11.231917 0.989116 5.236809 6.098696 7.343471 9.765546 3.802714 3.253039 5.705531 6.178956 4.424132 4.705901 1.990484 7.116794 6.642414 3.930653 8.546129 2.533122 7.246880 9.118712 9.660064 10.496101 8.563342 8.643015 3.927313 3.437371 5.899344 5.112698 6.019194 7.132249 5.372258 7.198497 7.835822 7.611779 7.085981 5.975000 7.523854 6.398643 4.646305 2.369905 11.253541 8.015759 8.036070 9.464567 0.000000 4.867920 8.085576 4.838885 4.468045 2.091445 2.093449 5.868948 5.673632 4.850031 5.423888 4.534903 4.982331 6.943805 3.848637 5.509287 6.399954 3.846300 7.253870 3.321103 5.286891 3.267543 5.772343 6.444345 1.093908 6.338430 6.772003 5.852029 5.056006 6.513299 5.124896 3.535132 2.827242 3.998381 4.390170 4.604067 6.112509 6.217462 5.323141 6.984630 8.329403 6.847959 6.589653 6.586892 7.385619 8.900560 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3463092 0.1190556 0.0942001</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 276 276 276 276 276 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 93234 LenC2= 15635 LenP2D= 48013.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 292 RedAO= T EigKep= 3.69D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.52144396945</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.61934719650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097903227048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.93548330063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316136104136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.95401927206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018535971432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.97812596504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024106692971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98217561129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004049646254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98240023947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224628176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98244624170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046002237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98245440611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008164404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98253395630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079550198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98254251118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008554871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98254131503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001196144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98254273137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001416337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98254274095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98254274152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98254274164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.98254274167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1389.98254274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.384762578602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.511395797874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.608387450593e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277938 IEndB=      277938 NGot=   402653184 MDV=   402477443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477443 LenY=   402391738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.32247853e-01 -1.93205488e+00 -1.38564411e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037283013 0.026507761 0.015310676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024403274 -0.006854697 0.002935498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016409457 -0.000724759 0.001159521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005882426 -0.000334195 0.003957049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478970 -0.004784498 -0.004560980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003739441 0.008154458 0.009094230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346643 0.007800060 0.003267304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451631 -0.006034173 0.002661378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011134621 -0.002845916 0.003692412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010068889 -0.000100272 -0.007134072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007483560 0.007286176 -0.001041586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014661250 0.004400610 -0.002748514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004617431 0.005848368 0.000191319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262408 0.000236641 -0.002351892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002322884 0.002436695 0.000854487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003225088 -0.002144018 -0.001598523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006325848 -0.001020253 -0.004413807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000800215 -0.001075229 -0.000865084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005814022 0.005103120 0.005142864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020766093 -0.008147736 0.001450663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022871155 -0.003309021 0.004233881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004067299 -0.003076774 -0.003946695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000816937 -0.007891581 -0.012934839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005279283 -0.002044979 -0.003137252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000527476 -0.001358227 -0.006907153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843796 0.001355696 -0.001931991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004393518 0.000526605 0.001889407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000524291 0.004851517 0.001973528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199906 -0.002386847 0.000838872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581808 -0.003606715 0.004959875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595554 -0.004502033 -0.000624115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003302898 -0.001840478 0.002039800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003027391 0.005105394 -0.001578547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002673771 -0.002628535 -0.006969839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002557174 -0.000185845 -0.003140451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001506617 -0.001487090 0.005494557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003446587 0.006723703 0.001957465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987067 0.004241464 0.002998183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004724100 -0.002822136 -0.000033335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002876819 -0.007320418 0.000291971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006785643 -0.002285064 -0.004237495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003549324 -0.000344533 -0.002378182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000428663 -0.005317277 0.000517416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001751472 -0.000450310 -0.000096764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000468133 -0.000609349 -0.000296709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003615285 -0.003045311 -0.003984531</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037283013</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006920813</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880555749</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99881440684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008849358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99881439962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99881445591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99881447931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99881448134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99881448141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99881448142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1389.99881448</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.384077630644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.505595367952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.605805007680e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277938 IEndB=      277938 NGot=   402653184 MDV=   402477443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477443 LenY=   402391738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-88.120242 -18.794133 -14.048280 -14.002818 -13.998452 -13.976366 -9.999927 -9.972302 -9.963554 -9.962020 -9.951800 -9.939509 -9.937111 -9.935516 -9.923002 -9.914479 -9.914095 -9.913451 -9.909874 -9.909204 -9.906164 -9.890677 -9.873663 -9.870141 -7.721786 -5.743654 -5.739224 -5.733024 -0.969813 -0.920372 -0.882403 -0.827253 -0.821165 -0.799604 -0.772255 -0.715503 -0.708759 -0.695635 -0.675536 -0.668963 -0.648879 -0.633579 -0.611703 -0.594854 -0.584595 -0.559091 -0.548476 -0.540421 -0.526345 -0.501340 -0.491776 -0.486618 -0.482828 -0.452964 -0.433909 -0.421274 -0.417694 -0.411433 -0.408656 -0.405418 -0.394280 -0.390479 -0.389198 -0.386017 -0.377385 -0.373853 -0.363757 -0.359645 -0.353464 -0.349483 -0.342511 -0.337807 -0.328507 -0.323149 -0.316956 -0.315715 -0.312515 -0.306834 -0.300140 -0.292980 -0.291832 -0.287326 -0.276345 -0.250086 -0.242398 -0.238951 -0.220882 -0.208936 -0.202686 -0.173880 -0.151266 -0.072546 -0.056745 -0.037960 -0.011733 -0.007346 -0.006870 0.027526 0.034507 0.056991 0.079495 0.086000 0.093189 0.095089 0.096837 0.101195 0.109797 0.116505 0.116554 0.125601 0.127252 0.134494 0.136192 0.139371 0.140777 0.151373 0.156649 0.159373 0.160448 0.167000 0.176421 0.178284 0.179931 0.184737 0.187997 0.196298 0.198400 0.205941 0.208773 0.217719 0.221244 0.222591 0.227937 0.235082 0.236683 0.239090 0.248643 0.250303 0.254693 0.263464 0.265291 0.266616 0.276009 0.279960 0.280658 0.285348 0.298230 0.306065 0.309865 0.311363 0.316490 0.321410 0.327558 0.333774 0.340224 0.346995 0.350395 0.353902 0.355302 0.362370 0.363939 0.369188 0.376349 0.380783 0.386673 0.389343 0.391886 0.398861 0.403763 0.406062 0.416123 0.421589 0.428884 0.432556 0.437219 0.441701 0.445477 0.449373 0.461557 0.465788 0.473833 0.483319 0.493761 0.498952 0.503092 0.508112 0.521544 0.528248 0.541016 0.548548 0.553591 0.566848 0.579749 0.585218 0.600333 0.609052 0.617545 0.626301 0.639430 0.642325 0.644380 0.663483 0.679484 0.705365 0.713686 0.721046 0.729845 0.732359 0.744447 0.749659 0.773390 0.793133 0.822777 0.830314 0.846422 0.864356 0.879691 0.893097 0.895152 0.904236 0.925046 0.927892 0.933681 0.954744 0.959997 0.968118 0.979375 0.990104 0.999716 1.017955 1.027774 1.053089 1.054628 1.062494 1.067511 1.073286 1.079143 1.099556 1.100414 1.114955 1.128624 1.129254 1.150444 1.160155 1.168109 1.174321 1.182861 1.206969 1.216416 1.231084 1.232369 1.258196 1.287652 1.315946 1.367827 1.373448 1.393102 1.450641 1.456509 1.462087 1.501050 1.552123 1.573909 1.734720 5.087389 5.112459 5.227595 7.439587 22.304629 22.351794 22.486759 22.525330 22.552873 22.559725 22.570061 22.587478 22.596978 22.607091 22.641632 22.659330 22.662295 22.679258 22.705576 22.721885 22.733935 22.810323 31.506490 31.534287 31.558755 31.570133 41.519285 191.702306</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">121.095865 29.117026 22.044481 22.045586 22.044995 22.049491 15.955810 15.953237 15.955688 15.955430 15.956424 15.955461 15.954400 15.952489 15.955900 15.954354 15.954909 15.957053 15.953813 15.959127 15.959069 15.952166 15.957135 15.956807 18.392036 17.454200 17.459778 17.470579 2.576842 1.812936 1.909113 1.710725 1.901094 1.835630 1.663182 1.819237 1.668852 1.616166 1.397355 1.823503 1.496945 1.674727 1.599223 1.615987 1.770331 1.541121 1.392767 1.724840 1.461444 1.478432 1.661095 1.405369 1.589804 1.538888 1.416151 1.428964 1.137763 0.999340 1.278068 1.332280 1.214142 1.086120 1.404753 1.274470 1.296888 1.059375 1.199374 1.309543 1.558833 1.341830 1.496770 1.354415 1.146785 1.785492 1.947743 1.318946 1.238910 1.336510 1.266405 1.434449 1.550590 1.263466 1.247129 1.561873 1.983510 1.577938 1.210781 1.560317 1.949427 1.710336 1.700207 1.656627 1.844191 1.404985 1.661470 1.837286 2.046540 1.492426 1.565161 2.167360 1.435021 1.905051 1.353725 1.157779 1.165775 1.097695 1.486189 1.419919 1.243507 1.575585 1.256342 1.556160 1.135276 1.424404 1.306894 1.479422 1.887105 1.183728 1.456289 1.583055 1.352277 1.188852 1.269487 1.433140 1.243771 1.136489 1.345473 1.409620 1.353994 1.389176 1.366532 1.329973 1.522135 1.638128 1.774662 1.551483 1.446783 1.319025 1.644872 1.382909 1.283644 1.874313 1.428932 1.318790 1.537727 1.312452 1.409787 1.599543 1.414130 1.585161 1.541100 1.542082 1.660213 1.766101 1.579027 1.457015 1.489664 2.239627 1.762390 1.854637 1.657245 1.894882 1.968232 1.571539 2.014912 2.169298 2.043564 1.956383 2.099233 1.944961 2.299518 2.179463 2.311974 2.183841 2.126664 1.853414 1.994872 2.375430 2.719482 1.935959 1.975214 2.492677 1.866768 2.157388 2.121033 2.005108 2.587329 2.374307 2.403937 1.842617 2.836839 2.049878 2.423568 2.386415 2.876679 2.102842 2.894555 2.544000 2.462011 2.562258 2.703933 2.650996 1.996261 2.536697 2.321439 2.150443 2.224710 2.437931 2.351995 2.366332 2.161175 2.475765 2.728905 2.358111 2.630863 2.780640 2.834959 2.867720 2.900372 2.701752 2.937764 2.733576 2.938201 2.891865 2.807021 2.766286 2.908384 2.763043 2.853919 2.652296 2.681028 2.690927 2.632261 2.841700 2.699757 2.732423 2.770885 2.651989 2.912888 2.720234 2.956464 2.581743 2.659646 2.968817 2.785602 2.790212 2.697309 2.724918 2.910584 2.838451 2.843508 2.842359 2.814281 2.955715 2.978318 3.102318 2.787947 3.171171 3.390875 3.626831 3.795625 3.847012 3.744972 5.031206 13.839055 13.890699 13.869102 29.797925 57.408789 57.409627 57.396960 57.402340 57.407707 57.409382 57.410406 57.404091 57.400017 57.407513 57.387164 57.384466 57.395087 57.398444 57.393589 57.397245 57.386066 57.387831 80.069871 80.070334 80.071805 80.069764 105.845354 495.287835</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.384077630644D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9524.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 16:17:50 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.376070 -0.433918 -0.128743 -0.495158 -0.072557 0.028029 -0.513560 0.370298 -0.308311 -0.303523 -0.448828 0.541639 0.079907 -0.702017 -0.694726 -0.470792 0.139213 -0.390413 0.129515 0.520759 -0.465097 -0.770676 -0.829433 -0.389251 0.213126 0.249525 0.188934 0.219248 0.185524 0.199299 0.292772 0.235035 0.209499 0.210838 0.234286 0.213559 0.212470 0.306542 0.240898 0.224639 0.290507 0.252528 0.208577 0.243142 0.356340 0.244285</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-13.97637 -9.99993 -9.97230 -9.96355 -9.96202 -9.95180 -9.93951 -9.93711 -9.93552 -9.92300 -9.91448 -9.91409 -9.91345 -9.90987 -9.90920 -9.90616 -9.89068 -9.87366 -9.87014 -7.72179 -5.74365 -5.73922 -5.73302 -0.96981 -0.92037 -0.88240 -0.82725 -0.82116 -0.79960 -0.77226 -0.71550 -0.70876 -0.69563 -0.67554 -0.66896 -0.64888 -0.63358 -0.61170 -0.59485 -0.58459 -0.55909 -0.54848 -0.54042 -0.52634 -0.50134 -0.49178 -0.48662 -0.48283 -0.45296 -0.43391 -0.42127 -0.41769 -0.41143 -0.40866 -0.40542 -0.39428 -0.39048 -0.38920 -0.38602 -0.37739 -0.37385 -0.36376 -0.35964 -0.35346 -0.34948 -0.34251 -0.33781 -0.32851 -0.32315 -0.31696 -0.31571 -0.31252 -0.30683 -0.30014 -0.29298 -0.29183 -0.28733 -0.27635 -0.25009 -0.24240 -0.23895 -0.22088 -0.20894 -0.20269 -0.17388 -0.15127</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.07255 -0.05674 -0.03796 -0.01173 -0.00735 -0.00687 0.02753 0.03451 0.05699 0.07949 0.08600 0.09319 0.09509 0.09684 0.10120 0.10980 0.11650 0.11655 0.12560 0.12725 0.13449 0.13619 0.13937 0.14078 0.15137 0.15665 0.15937 0.16045 0.16700 0.17642 0.17828 0.17993 0.18474 0.18800 0.19630 0.19840 0.20594 0.20877 0.21772 0.22124 0.22259 0.22794 0.23508 0.23668 0.23909 0.24864 0.25030 0.25469 0.26346 0.26529 0.26662 0.27601 0.27996 0.28066 0.28535 0.29823 0.30607 0.30986 0.31136 0.31649 0.32141 0.32756 0.33377 0.34022 0.34699 0.35039 0.35390 0.35530 0.36237 0.36394 0.36919 0.37635 0.38078 0.38667 0.38934 0.39189 0.39886 0.40376 0.40606 0.41612 0.42159 0.42888 0.43256 0.43722 0.44170 0.44548 0.44937 0.46156 0.46579 0.47383 0.48332 0.49376 0.49895 0.50309 0.50811 0.52154 0.52825 0.54102 0.54855 0.55359 0.56685 0.57975 0.58522 0.60033 0.60905 0.61754 0.62630 0.63943 0.64233 0.64438 0.66348 0.67948 0.70536 0.71369 0.72105 0.72984 0.73236 0.74445 0.74966 0.77339 0.79313 0.82278 0.83031 0.84642 0.86436 0.87969 0.89310 0.89515 0.90424 0.92505 0.92789 0.93368 0.95474 0.96000 0.96812 0.97938 0.99010 0.99972 1.01795 1.02777 1.05309 1.05463 1.06249 1.06751 1.07329 1.07914 1.09956 1.10041 1.11496 1.12862 1.12925 1.15044 1.16015 1.16811 1.17432 1.18286 1.20697 1.21642 1.23108 1.23237 1.25820 1.28765 1.31595 1.36783 1.37345 1.39310 1.45064 1.45651 1.46209 1.50105 1.55212 1.57391 1.73472 5.08739 5.11246 5.22759 7.43959 22.30463 22.35179 22.48676 22.52533 22.55287 22.55973 22.57006 22.58748 22.59698 22.60709 22.64163 22.65933 22.66229 22.67926 22.70558 22.72188 22.73393 22.81032 31.50649 31.53429 31.55875 31.57013 41.51928 191.70231</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="292">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="292">-88.12024 -18.79413 -14.04828 -14.00282 -13.99845 -13.97637 -9.99993 -9.97230 -9.96355 -9.96202 -9.95180 -9.93951 -9.93711 -9.93552 -9.92300 -9.91448 -9.91409 -9.91345 -9.90987 -9.90920 -9.90616 -9.89068 -9.87366 -9.87014 -7.72179 -5.74365 -5.73922 -5.73302 -0.96981 -0.92037 -0.88240 -0.82725 -0.82116 -0.79960 -0.77226 -0.71550 -0.70876 -0.69563 -0.67554 -0.66896 -0.64888 -0.63358 -0.61170 -0.59485 -0.58459 -0.55909 -0.54848 -0.54042 -0.52634 -0.50134 -0.49178 -0.48662 -0.48283 -0.45296 -0.43391 -0.42127 -0.41769 -0.41143 -0.40866 -0.40542 -0.39428 -0.39048 -0.38920 -0.38602 -0.37739 -0.37385 -0.36376 -0.35964 -0.35346 -0.34948 -0.34251 -0.33781 -0.32851 -0.32315 -0.31696 -0.31571 -0.31252 -0.30683 -0.30014 -0.29298 -0.29183 -0.28733 -0.27635 -0.25009 -0.24240 -0.23895 -0.22088 -0.20894 -0.20269 -0.17388 -0.15127 -0.07255 -0.05674 -0.03796 -0.01173 -0.00735 -0.00687 0.02753 0.03451 0.05699 0.07949 0.08600 0.09319 0.09509 0.09684 0.10120 0.10980 0.11650 0.11655 0.12560 0.12725 0.13449 0.13619 0.13937 0.14078 0.15137 0.15665 0.15937 0.16045 0.16700 0.17642 0.17828 0.17993 0.18474 0.18800 0.19630 0.19840 0.20594 0.20877 0.21772 0.22124 0.22259 0.22794 0.23508 0.23668 0.23909 0.24864 0.25030 0.25469 0.26346 0.26529 0.26662 0.27601 0.27996 0.28066 0.28535 0.29823 0.30607 0.30986 0.31136 0.31649 0.32141 0.32756 0.33377 0.34022 0.34699 0.35039 0.35390 0.35530 0.36237 0.36394 0.36919 0.37635 0.38078 0.38667 0.38934 0.39189 0.39886 0.40376 0.40606 0.41612 0.42159 0.42888 0.43256 0.43722 0.44170 0.44548 0.44937 0.46156 0.46579 0.47383 0.48332 0.49376 0.49895 0.50309 0.50811 0.52154 0.52825 0.54102 0.54855 0.55359 0.56685 0.57975 0.58522 0.60033 0.60905 0.61754 0.62630 0.63943 0.64233 0.64438 0.66348 0.67948 0.70536 0.71369 0.72105 0.72984 0.73236 0.74445 0.74966 0.77339 0.79313 0.82278 0.83031 0.84642 0.86436 0.87969 0.89310 0.89515 0.90424 0.92505 0.92789 0.93368 0.95474 0.96000 0.96812 0.97938 0.99010 0.99972 1.01795 1.02777 1.05309 1.05463 1.06249 1.06751 1.07329 1.07914 1.09956 1.10041 1.11496 1.12862 1.12925 1.15044 1.16015 1.16811 1.17432 1.18286 1.20697 1.21642 1.23108 1.23237 1.25820 1.28765 1.31595 1.36783 1.37345 1.39310 1.45064 1.45651 1.46209 1.50105 1.55212 1.57391 1.73472 5.08739 5.11246 5.22759 7.43959 22.30463 22.35179 22.48676 22.52533 22.55287 22.55973 22.57006 22.58748 22.59698 22.60709 22.64163 22.65933 22.66229 22.67926 22.70558 22.72188 22.73393 22.81032 31.50649 31.53429 31.55875 31.57013 41.51928 191.70231</array>
                        <matrix cols="292"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,9,10,16,18,11,7,22,24,20,8,12,13,17,19,21,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46SONNN2N2CC3CCC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;s2s8;s9;s10;s12;;s13s16;s4s5s17;s17;s1s6s17;s1s20;s20;s5s6;s7;s7;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s4;s16;s18;s22;s23;s23;s23;s2;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290203</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22N4OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.55292"
                        y3="1.25629"
                        z3="-0.52089"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.41296"
                        y3="-2.64426"
                        z3="0.23523"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.39987"
                        y3="1.45773"
                        z3="-0.29721"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.06239"
                        y3="-1.22661"
                        z3="-0.10866"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.02328"
                        y3="1.14225"
                        z3="-0.31533"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.05475"
                        y3="2.47364"
                        z3="-0.51716"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.8336"
                        y3="0.11015"
                        z3="0.13454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7185"
                        y3="-0.93115"
                        z3="0.08248"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.27073"
                        y3="1.55679"
                        z3="-1.77788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.22178"
                        y3="2.54494"
                        z3="0.29449"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36262"
                        y3="-0.54999"
                        z3="0.00464"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.33151"
                        y3="-1.52454"
                        z3="-0.02739"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04209"
                        y3="-2.31176"
                        z3="0.13999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29381"
                        y3="2.66142"
                        z3="-2.22379"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.89843"
                        y3="2.80615"
                        z3="1.77834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.67613"
                        y3="-2.90168"
                        z3="0.02696"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1865"
                        y3="-0.00163"
                        z3="-0.30672"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.02568"
                        y3="-3.2928"
                        z3="0.11276"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.7368"
                        y3="-0.02529"
                        z3="-0.24237"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.20005"
                        y3="-1.05215"
                        z3="-0.25959"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.74462"
                        y3="1.3051"
                        z3="-0.44522"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.47895"
                        y3="-0.5349"
                        z3="-0.36148"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.9534"
                        y3="-2.54166"
                        z3="-0.11709"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.70613"
                        y3="2.31468"
                        z3="-0.44679"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19659"
                        y3="0.17431"
                        z3="1.17834"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.70275"
                        y3="-0.26585"
                        z3="-0.45799"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.26955"
                        y3="1.70699"
                        z3="-2.26191"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88777"
                        y3="0.5853"
                        z3="-2.14039"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.31733"
                        y3="2.34151"
                        z3="0.17518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.01367"
                        y3="3.46812"
                        z3="-0.27585"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.11801"
                        y3="0.51153"
                        z3="-0.0337"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.29307"
                        y3="2.4676"
                        z3="-1.79994"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.62042"
                        y3="3.66484"
                        z3="-1.8948"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.21375"
                        y3="2.68194"
                        z3="-3.3269"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.8286"
                        y3="3.05161"
                        z3="1.8943"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.11509"
                        y3="1.92699"
                        z3="2.41225"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.50233"
                        y3="3.64987"
                        z3="2.16213"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.66067"
                        y3="-2.05211"
                        z3="-0.07148"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.10635"
                        y3="-3.67124"
                        z3="0.00089"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.28141"
                        y3="-4.35936"
                        z3="0.15769"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.41489"
                        y3="-1.09222"
                        z3="-0.35415"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.36191"
                        y3="-2.94805"
                        z3="-0.96156"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.43761"
                        y3="-2.78856"
                        z3="0.83201"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.90953"
                        y3="-3.09143"
                        z3="-0.10905"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.53323"
                        y3="-3.62597"
                        z3="0.24652"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.10054"
                        y3="3.22416"
                        z3="-0.49934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C18H22N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.28379999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,9,10,16,18,11,7,22,24,20,8,12,13,17,19,21,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46SONNN2N2CC3CCC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;s2s8;s9;s10;s12;;s13s16;s4s5s17;s17;s1s6s17;s1s20;s20;s5s6;s7;s7;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s4;s16;s18;s22;s23;s23;s23;s2;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28583.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000290203-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000290203</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000205 0.000053 0.132177 0.025256</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.023842e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2125.7139332038</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.55292"
                                 y3="1.256293"
                                 z3="-0.52089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.412955"
                                 y3="-2.644263"
                                 z3="0.235227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.399871"
                                 y3="1.457727"
                                 z3="-0.297206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.06239"
                                 y3="-1.226613"
                                 z3="-0.108664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.023284"
                                 y3="1.142253"
                                 z3="-0.315333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.054747"
                                 y3="2.473635"
                                 z3="-0.517164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.833598"
                                 y3="0.110148"
                                 z3="0.134543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.718502"
                                 y3="-0.931145"
                                 z3="0.082481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.270734"
                                 y3="1.556786"
                                 z3="-1.777879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.221778"
                                 y3="2.54494"
                                 z3="0.294494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.362623"
                                 y3="-0.549992"
                                 z3="0.004641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.331514"
                                 y3="-1.52454"
                                 z3="-0.027385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.042089"
                                 y3="-2.311756"
                                 z3="0.139991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.293813"
                                 y3="2.661423"
                                 z3="-2.223786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.898431"
                                 y3="2.80615"
                                 z3="1.778337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.676133"
                                 y3="-2.901681"
                                 z3="0.026955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.186505"
                                 y3="-0.001627"
                                 z3="-0.306719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.025683"
                                 y3="-3.292801"
                                 z3="0.112757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.736798"
                                 y3="-0.025286"
                                 z3="-0.242372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.200047"
                                 y3="-1.05215"
                                 z3="-0.259589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.744617"
                                 y3="1.305104"
                                 z3="-0.445217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.478945"
                                 y3="-0.5349"
                                 z3="-0.361477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.953396"
                                 y3="-2.541664"
                                 z3="-0.117091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.706126"
                                 y3="2.314685"
                                 z3="-0.446791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.196588"
                                 y3="0.174311"
                                 z3="1.178337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.702754"
                                 y3="-0.265847"
                                 z3="-0.457993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.269546"
                                 y3="1.706992"
                                 z3="-2.261911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.887765"
                                 y3="0.585295"
                                 z3="-2.140391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.317328"
                                 y3="2.341505"
                                 z3="0.175178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.013666"
                                 y3="3.468119"
                                 z3="-0.275846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.118014"
                                 y3="0.511526"
                                 z3="-0.033699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.29307"
                                 y3="2.467604"
                                 z3="-1.799943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.620421"
                                 y3="3.664844"
                                 z3="-1.894799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.213746"
                                 y3="2.681943"
                                 z3="-3.326904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.828602"
                                 y3="3.051612"
                                 z3="1.894301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.115088"
                                 y3="1.926987"
                                 z3="2.41225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.502334"
                                 y3="3.649866"
                                 z3="2.162129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.660673"
                                 y3="-2.052113"
                                 z3="-0.071478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.106353"
                                 y3="-3.671236"
                                 z3="0.000894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.28141"
                                 y3="-4.359359"
                                 z3="0.157694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.414893"
                                 y3="-1.09222"
                                 z3="-0.354154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.361913"
                                 y3="-2.948046"
                                 z3="-0.96156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.437611"
                                 y3="-2.78856"
                                 z3="0.832009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.909534"
                                 y3="-3.091428"
                                 z3="-0.109047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.533234"
                                 y3="-3.625974"
                                 z3="0.246516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.100538"
                                 y3="3.224155"
                                 z3="-0.499341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.28379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,9,10,16,18,11,7,22,24,20,8,12,13,17,19,21,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46SONNN2N2CC3CCC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;s2s8;s9;s10;s12;;s13s16;s4s5s17;s17;s1s6s17;s1s20;s20;s5s6;s7;s7;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s4;s16;s18;s22;s23;s23;s23;s2;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 10.728687 0.000000 8.957850 4.258655 0.000000 5.147777 5.666339 5.210854 0.000000 4.535732 6.647820 4.434428 2.378186 0.000000 2.778993 9.084357 6.537778 4.222345 2.437243 0.000000 9.478922 2.816482 1.480032 5.081021 4.985673 7.311641 0.000000 8.577025 2.414389 2.512993 3.797233 4.296300 6.729228 1.526578 0.000000 8.917802 4.796465 1.489591 5.413830 4.555159 6.514731 2.463115 3.155265 0.000000 9.892936 5.193062 1.485824 6.504581 5.463524 7.322000 2.470725 3.793146 2.485088 0.000000 7.166839 3.707245 2.876183 2.520187 2.942555 5.378453 2.560933 1.410583 3.355112 4.223433 0.000000 6.527108 4.240390 4.287369 1.427703 3.005025 5.262324 3.868206 2.462093 4.604108 5.639009 1.419139 0.000000 9.329626 1.413826 3.811581 4.252777 5.353948 7.778382 2.547967 1.419191 4.323901 5.000303 2.437773 2.827533 0.000000 8.151409 6.219953 2.526650 5.554697 4.117427 5.617376 3.800218 4.290195 1.540594 3.173697 4.018232 5.118308 5.556966 0.000000 9.849697 5.687963 2.524814 6.665860 5.601365 7.329841 3.158273 4.270308 3.821202 1.540965 4.565086 5.893929 5.441550 4.314248 0.000000 7.509326 3.751464 5.150560 2.417997 4.399839 6.565787 4.364891 2.838550 5.465099 6.504526 2.449940 1.420645 2.441011 6.215372 6.784532 0.000000 2.688522 8.064057 6.746121 2.460016 2.447051 2.487684 7.034846 5.990375 6.803595 7.856788 4.592626 3.843664 6.658200 6.387556 7.901100 4.841655 0.000000 8.861771 2.476826 4.962255 3.722144 5.398997 7.710989 3.853452 2.461368 5.351930 6.239798 2.823887 2.452875 1.412895 6.401883 6.593826 1.407701 6.178567 0.000000 4.035196 6.701239 5.346747 1.384157 1.370246 2.838504 5.584776 4.558049 5.471390 6.511445 3.153211 2.563571 5.311488 5.233568 6.622394 3.764096 1.451327 4.995902 0.000000 2.688392 8.772883 8.003727 3.146126 3.861390 3.716075 8.126852 6.928057 8.057563 9.174595 5.591536 4.562030 7.361712 7.734269 9.199183 5.223026 1.460509 6.627132 2.668772 0.000000 1.810544 9.088811 7.147651 3.703674 2.729294 1.358883 7.693724 6.859386 7.145242 8.096161 5.452307 4.979590 7.712556 6.439375 8.100217 6.120704 1.427661 7.399218 2.417110 2.408012 0.000000 1.799794 10.131888 9.099894 4.477537 4.761080 3.866815 9.348025 8.219017 9.107043 10.199007 6.851374 5.903595 8.718756 8.608161 10.182171 6.605870 2.354285 8.009392 3.778565 1.383296 2.529925 0.000000 4.140774 8.374395 8.372461 3.176058 4.711274 5.110856 8.229988 6.866427 8.470157 9.637241 5.678172 4.404888 7.003982 8.398684 9.687257 4.645740 2.660050 6.030458 3.355765 1.516507 3.866378 2.532612 0.000000 3.990427 7.905660 5.179571 3.615179 1.363140 1.359778 5.990532 5.512973 5.207239 5.978509 4.222249 4.366638 6.655360 4.390609 6.050107 5.754135 2.752534 6.758949 2.349083 4.194075 2.274797 4.728803 5.361255 0.000000 9.955449 2.980039 2.111668 5.592478 5.514982 7.793810 1.106971 2.146549 3.392294 2.530157 3.151751 4.390747 2.931136 4.623929 2.715782 4.814666 7.533021 4.227192 6.104369 8.606702 8.183970 9.822930 8.687744 6.485698 0.000000 10.368207 2.494273 2.166579 5.855082 5.898356 8.227216 1.117096 2.161479 2.667353 2.949254 3.383969 4.569187 2.702062 4.182097 3.883976 4.836990 7.895132 4.081043 6.447650 8.939659 8.592213 10.185711 8.956812 6.908908 1.768479 0.000000 9.985746 5.018933 2.162992 6.455389 5.667640 7.568167 2.912551 3.855085 1.120033 2.690659 4.322203 5.562733 4.840054 2.194519 4.203508 6.276256 7.895242 5.972596 6.569284 9.129960 8.227314 10.181886 9.500953 6.274760 3.766927 2.708114 0.000000 8.620800 4.289500 2.102551 4.797359 4.351706 6.443147 2.509121 2.696183 1.105385 3.398303 2.866373 3.930727 3.690103 2.161028 4.616283 4.663444 6.372094 4.567219 5.036057 7.513702 6.883330 8.626773 7.789294 5.192582 3.591084 2.617077 1.783897 0.000000 10.946437 5.067483 2.163528 7.315247 6.471643 8.401692 2.679937 4.180039 2.935773 1.120648 4.901992 6.312343 5.179844 3.872857 2.190726 7.003832 8.833893 6.525659 7.452298 10.113671 9.142093 11.185759 10.482227 7.050991 2.638014 2.752615 2.727610 3.787995 0.000000 9.822005 6.146694 2.102112 6.916271 5.548160 7.142107 3.387745 4.599932 2.541898 1.104924 4.822024 6.208592 5.875699 2.720868 2.161284 7.197581 7.992656 7.057842 6.728509 9.375403 8.055947 10.302483 9.980820 5.837435 3.605174 3.801384 2.666739 3.613150 1.781072 0.000000 6.730037 4.570335 2.484271 2.789428 2.249954 4.636329 2.750237 2.157860 2.961239 3.725028 1.090011 2.182702 3.420987 3.286494 4.034785 3.442226 4.343587 3.913849 2.912329 5.547782 4.944117 6.687474 5.920146 3.376062 3.325712 3.692519 4.040572 2.752383 4.585487 4.145465 0.000000 7.069005 6.325092 2.777891 4.696366 3.053869 4.533108 3.969146 4.138462 2.177437 3.601386 3.516710 4.472557 5.446530 1.103945 4.439212 5.705032 5.328547 6.113707 4.221449 6.703409 5.344622 7.546151 7.446487 3.293870 4.749712 4.571491 3.106663 2.490390 4.484602 3.274988 2.641307 0.000000 8.630889 6.896015 2.833939 6.378066 4.704760 5.960234 4.269179 5.004235 2.209182 2.934541 4.791114 5.971268 6.327553 1.105332 3.982787 7.112851 7.048787 7.265867 5.944151 8.452380 6.941424 9.251414 9.213906 4.758011 4.910426 4.674490 2.586033 3.100873 3.648197 2.144957 3.957819 1.790040 0.000000 8.380173 6.774494 3.476301 6.030501 4.681727 5.974533 4.606481 4.993304 2.186934 4.143125 4.719005 5.667815 6.135352 1.106210 5.377460 6.692494 6.744314 6.896680 5.696510 8.030480 6.760318 8.849821 8.696126 4.878045 5.524226 4.807835 2.512181 2.501609 4.691769 3.628600 4.093475 1.795883 1.783929 0.000000 8.905404 6.140496 2.769390 6.120041 4.833752 6.384592 3.571971 4.376890 3.989347 2.181064 4.323362 5.556032 5.647025 4.170958 1.103736 6.600136 7.095651 6.638536 5.905552 8.419146 7.192416 9.325607 9.018089 5.156310 3.265402 4.477864 4.599828 4.729161 3.106991 2.507467 3.618747 4.043064 3.844044 5.270264 0.000000 10.125390 5.071931 2.841284 6.565552 5.870126 7.764459 2.927130 3.942993 4.290357 2.208651 4.416794 5.672767 4.927619 5.034806 1.105312 6.389998 8.026556 6.074493 6.715874 9.227971 8.386109 10.285909 9.563830 6.496996 2.145007 3.659531 4.681884 4.902346 2.573266 3.100199 4.119302 5.098884 4.879021 6.092860 1.785525 0.000000 10.678760 6.583084 3.474079 7.739684 6.554265 8.103802 4.133753 5.337851 4.628335 2.188066 5.670216 6.997442 6.462375 5.009075 1.106278 7.881723 8.862666 7.650775 7.629884 10.183570 8.961493 11.113361 10.725169 6.865431 3.625025 4.715720 4.837466 5.523595 2.514756 2.493101 5.111209 5.234036 4.472190 6.025280 1.797503 1.783489 0.000000 5.128071 6.110128 6.162713 1.020184 3.266451 4.756519 5.908031 4.522991 6.344662 7.474628 3.376756 2.061331 4.714669 6.518267 7.611056 2.488396 2.566709 3.893902 2.035443 2.735641 3.969056 4.118888 2.344850 4.383133 6.389562 6.620675 7.355023 5.650187 8.249680 7.919145 3.780843 5.669218 7.371286 6.929661 7.075725 7.440535 8.688166 0.000000 7.363280 4.640445 6.220027 2.627202 4.910238 6.835265 5.462595 3.936313 6.473095 7.580222 3.449648 2.191080 3.432233 7.128293 7.820110 1.097806 4.800832 2.168249 4.001310 4.866805 6.180610 6.231586 4.011184 6.212161 5.889814 5.910564 7.293430 5.627424 8.099367 8.247517 4.358414 6.548798 8.052765 7.537903 7.575991 7.414533 8.916808 2.245597 0.000000 9.662958 2.736978 5.941076 4.589776 6.435254 8.695965 4.731418 3.456784 6.302855 7.173081 3.921590 3.445656 2.184405 7.413702 7.522351 2.172287 7.007396 1.097707 5.923701 7.288418 8.292324 8.667130 6.500179 7.797994 5.026309 4.795708 6.826990 5.486207 7.356540 8.028579 5.011551 7.170536 8.289481 7.856649 7.631364 6.925572 8.549734 4.573393 2.489882 0.000000 2.507252 10.954383 10.140763 5.359815 5.836422 4.902293 10.330348 9.145245 10.141775 11.260038 7.804646 6.768138 9.548087 9.665760 11.229847 7.328168 3.407951 8.735210 4.799522 2.217226 3.589684 1.089338 2.866366 5.812751 10.796118 11.148800 11.208584 9.619987 12.235835 11.382340 7.708397 8.612511 10.326671 9.875979 10.376372 11.298190 12.165727 4.858385 6.824592 9.303863 0.000000 4.761425 7.872303 8.097773 2.996426 4.755769 5.448529 7.894895 6.490713 8.059274 9.447906 5.385671 4.066996 6.529129 8.065147 9.660766 4.157539 3.023404 5.504471 3.420637 2.188528 4.301437 3.265761 1.108209 5.541025 8.453355 8.513908 9.033242 7.275480 10.227451 9.799824 5.735792 7.190342 8.966023 8.269196 9.081537 9.542226 10.730156 2.118764 3.471022 5.923819 3.624047 0.000000 4.760851 7.874539 8.127561 2.994365 4.753594 5.445874 7.858718 6.473755 8.408058 9.348871 5.360781 4.067260 6.533968 8.478763 9.274364 4.193304 3.021051 5.533459 3.418003 2.188153 4.299261 3.266563 1.108054 5.538635 8.196313 8.619381 9.443654 7.760698 10.168478 9.792594 5.691550 7.545447 9.261839 8.897235 8.631425 9.043053 10.308505 2.125124 3.545017 5.969029 3.626122 1.802236 0.000000 4.414322 9.339555 9.475042 4.275284 5.750613 5.880197 9.314064 7.930349 9.555505 10.738359 6.768440 5.470867 7.993636 9.458098 10.766796 5.590543 3.543272 6.941684 4.414211 2.164414 4.560651 2.631309 1.102953 6.293008 9.759296 10.025056 10.578997 8.856778 11.583879 11.076054 7.022698 8.499074 10.273088 9.717383 10.081126 10.629451 11.797735 3.411259 4.839299 7.306742 2.514561 1.772701 1.773097 0.000000 11.231916 0.989116 5.236808 6.098696 7.343470 9.765546 3.802714 3.253039 5.705531 6.178955 4.424132 4.705900 1.990485 7.116794 6.642414 3.930653 8.546130 2.533122 7.246880 9.118712 9.660064 10.496100 8.563342 8.643016 3.927313 3.437372 5.899344 5.112698 6.019194 7.132248 5.372258 7.198496 7.835822 7.611779 7.085981 5.975000 7.523854 6.398644 4.646305 2.369906 11.253542 8.015758 8.036071 9.464567 0.000000 4.867921 8.085575 4.838885 4.468044 2.091445 2.093449 5.868948 5.673632 4.850031 5.423887 4.534903 4.982331 6.943804 3.848636 5.509286 6.399954 3.846301 7.253870 3.321103 5.286891 3.267543 5.772343 6.444345 1.093908 6.338430 6.772003 5.852029 5.056005 6.513298 5.124895 3.535131 2.827241 3.998380 4.390169 4.604067 6.112509 6.217461 5.323140 6.984630 8.329403 6.847959 6.589653 6.586892 7.385619 8.900559 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22N4OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.473524"
                                 y3="-1.209888"
                                 z3="-0.088662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.480022"
                                 y3="2.79242"
                                 z3="0.026111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.481449"
                                 y3="-1.346978"
                                 z3="0.092298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.991967"
                                 y3="1.322373"
                                 z3="-0.034646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.940488"
                                 y3="-1.055035"
                                 z3="-0.067066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.966669"
                                 y3="-2.409225"
                                 z3="-0.09731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.922267"
                                 y3="0.039414"
                                 z3="-0.179899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.796311"
                                 y3="1.064979"
                                 z3="-0.075584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.28436"
                                 y3="-1.596386"
                                 z3="1.547576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.340129"
                                 y3="-2.364787"
                                 z3="-0.566797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.441885"
                                 y3="0.671749"
                                 z3="-0.100947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.401377"
                                 y3="1.633328"
                                 z3="-0.01932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.109362"
                                 y3="2.445751"
                                 z3="0.022247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.298041"
                                 y3="-2.744993"
                                 z3="1.832718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.088747"
                                 y3="-2.475515"
                                 z3="-2.083082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.73532"
                                 y3="3.010422"
                                 z3="0.082304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.11151"
                                 y3="0.073991"
                                 z3="-0.062263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.083703"
                                 y3="3.414347"
                                 z3="0.100464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.660663"
                                 y3="0.110633"
                                 z3="-0.055218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.131488"
                                 y3="1.119266"
                                 z3="-0.05078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.663283"
                                 y3="-1.242566"
                                 z3="-0.083236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.408875"
                                 y3="0.588552"
                                 z3="-0.062372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.892339"
                                 y3="2.616654"
                                 z3="-0.030029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.617772"
                                 y3="-2.237839"
                                 z3="-0.087349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.334099"
                                 y3="0.083165"
                                 z3="-1.206478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.75932"
                                 y3="0.357268"
                                 z3="0.488094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.260879"
                                 y3="-1.79041"
                                 z3="2.060646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.875883"
                                 y3="-0.66845"
                                 z3="1.98798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.426985"
                                 y3="-2.169546"
                                 z3="-0.375808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.11426"
                                 y3="-3.342018"
                                 z3="-0.103266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.205647"
                                 y3="-0.389277"
                                 z3="-0.181809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.316382"
                                 y3="-2.513699"
                                 z3="1.383781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.648956"
                                 y3="-3.708352"
                                 z3="1.419732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.166835"
                                 y3="-2.877727"
                                 z3="2.92307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.027818"
                                 y3="-2.712789"
                                 z3="-2.273774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.326524"
                                 y3="-1.535582"
                                 z3="-2.613837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.717711"
                                 y3="-3.273176"
                                 z3="-2.521252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.595525"
                                 y3="2.144663"
                                 z3="-0.016397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.05466"
                                 y3="3.769802"
                                 z3="0.149029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.331307"
                                 y3="4.481107"
                                 z3="0.175807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.348612"
                                 y3="1.139487"
                                 z3="-0.057554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.344672"
                                 y3="2.93791"
                                 z3="0.878255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.335195"
                                 y3="2.960937"
                                 z3="-0.923809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.852139"
                                 y3="3.160054"
                                 z3="-0.027648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.591553"
                                 y3="3.770743"
                                 z3="0.119898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.006852"
                                 y3="-3.145191"
                                 z3="-0.09848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.28379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,9,10,16,18,11,7,22,24,20,8,12,13,17,19,21,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:46SONNN2N2CC3CCC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s3;s8;s4s11;s2s8;s9;s10;s12;;s13s16;s4s5s17;s17;s1s6s17;s1s20;s20;s5s6;s7;s7;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s4;s16;s18;s22;s23;s23;s23;s2;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3463092 0.1190556 0.0942001</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18528 NPrTT= 93234 LenC2= 15635 LenP2D= 48013.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 292 RedAO= T EigKep= 3.69D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.55467733866</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.63187045030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077193111644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.95203370906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320163258759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.96970042725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017666718192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99507291952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025372492266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99853923969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003466320166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99875867134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219431658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99878923800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030566659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99879886585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009627849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99879875771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000108145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880659292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007835210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880606594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000526976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880668501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000619066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880670574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880670648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880670654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1389.99880670657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1389.99880671</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.384077628044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.505595484884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.605805116929e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      278422 IEndB=      278422 NGot=   402653184 MDV=   402476959</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476959 LenY=   402391254</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 9.86D+02 1.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.62D+02 4.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.53D+00 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.62D-03 7.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 3.82D-07 6.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.25D-11 5.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.31D-15 5.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 657 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 267.13 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">383.044 26.201 283.395 -2.097 3.455 134.947</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">713.789 71.610 573.975 -1.523 11.946 209.387</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7966.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T15:27:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-88.12024 -18.79414 -14.04828 -14.00281 -13.99845 -13.97639 -9.99992 -9.97230 -9.96355 -9.96202 -9.95180 -9.93950 -9.93710 -9.93551 -9.92300 -9.91449 -9.91410 -9.91346 -9.90987 -9.90921 -9.90617 -9.89068 -9.87366 -9.87014 -7.72178 -5.74365 -5.73922 -5.73302 -0.96982 -0.92037 -0.88240 -0.82726 -0.82116 -0.79960 -0.77225 -0.71550 -0.70876 -0.69563 -0.67554 -0.66896 -0.64888 -0.63358 -0.61170 -0.59485 -0.58459 -0.55909 -0.54848 -0.54042 -0.52634 -0.50134 -0.49178 -0.48662 -0.48283 -0.45296 -0.43391 -0.42127 -0.41770 -0.41143 -0.40866 -0.40542 -0.39428 -0.39048 -0.38920 -0.38602 -0.37738 -0.37385 -0.36376 -0.35964 -0.35346 -0.34948 -0.34251 -0.33781 -0.32851 -0.32315 -0.31695 -0.31571 -0.31252 -0.30684 -0.30014 -0.29298 -0.29183 -0.28733 -0.27635 -0.25009 -0.24239 -0.23895 -0.22088 -0.20893 -0.20268 -0.17388 -0.15128</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.07254 -0.05674 -0.03796 -0.01173 -0.00734 -0.00686 0.02752 0.03451 0.05700 0.07949 0.08601 0.09319 0.09507 0.09684 0.10120 0.10980 0.11651 0.11655 0.12561 0.12725 0.13450 0.13621 0.13937 0.14076 0.15136 0.15663 0.15939 0.16045 0.16699 0.17642 0.17827 0.17993 0.18474 0.18801 0.19631 0.19841 0.20596 0.20877 0.21772 0.22124 0.22262 0.22794 0.23509 0.23669 0.23910 0.24864 0.25034 0.25469 0.26347 0.26531 0.26662 0.27602 0.27997 0.28066 0.28536 0.29823 0.30605 0.30985 0.31136 0.31650 0.32140 0.32755 0.33379 0.34020 0.34699 0.35039 0.35392 0.35531 0.36237 0.36395 0.36918 0.37635 0.38079 0.38667 0.38936 0.39189 0.39886 0.40377 0.40608 0.41613 0.42161 0.42888 0.43255 0.43721 0.44171 0.44550 0.44937 0.46155 0.46579 0.47383 0.48332 0.49380 0.49894 0.50308 0.50814 0.52154 0.52826 0.54101 0.54857 0.55361 0.56682 0.57975 0.58523 0.60034 0.60905 0.61755 0.62632 0.63941 0.64233 0.64439 0.66347 0.67943 0.70536 0.71372 0.72105 0.72988 0.73237 0.74445 0.74964 0.77340 0.79313 0.82278 0.83032 0.84644 0.86434 0.87971 0.89310 0.89515 0.90419 0.92504 0.92786 0.93369 0.95471 0.96000 0.96812 0.97935 0.99011 0.99971 1.01795 1.02777 1.05309 1.05464 1.06249 1.06751 1.07329 1.07915 1.09956 1.10045 1.11495 1.12866 1.12926 1.15045 1.16018 1.16808 1.17429 1.18288 1.20697 1.21640 1.23109 1.23237 1.25821 1.28765 1.31594 1.36784 1.37347 1.39310 1.45065 1.45654 1.46208 1.50105 1.55211 1.57391 1.73473 5.08738 5.11246 5.22760 7.43959 22.30463 22.35180 22.48676 22.52533 22.55288 22.55972 22.57006 22.58748 22.59698 22.60709 22.64163 22.65933 22.66229 22.67926 22.70558 22.72188 22.73394 22.81032 31.50649 31.53429 31.55874 31.57013 41.51928 191.70231</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">S O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">0.324581 -0.435990 -0.128377 -0.474274 -0.092606 0.032111 -0.471074 0.347053 -0.326368 -0.309872 -0.451566 0.472646 0.082220 -0.694775 -0.674888 -0.492283 0.144148 -0.370852 0.130948 0.519665 -0.445936 -0.740017 -0.839451 -0.385044 0.227345 0.228333 0.186265 0.226403 0.182959 0.201267 0.359025 0.255189 0.203011 0.205970 0.231323 0.208725 0.204616 0.337088 0.217166 0.216651 0.275760 0.229997 0.232325 0.248744 0.354348 0.247490</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.324581 -0.081642 -0.128377 -0.137186 -0.092606 0.032111 -0.015397 0.347053 0.086301 0.074353 -0.092541 0.472646 0.082220 -0.030605 -0.030224 -0.275117 0.144148 -0.154201 0.130948 0.519665 -0.445936 -0.464256 -0.128384 -0.137554</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.01194738e-01 2.36909612e+00 2.13912824e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.83043841e+02 2.62012776e+01 2.83395326e+02 -2.09710485e+00 3.45481403e+00 1.34946916e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.3327 -0.0014 0.0015 0.0015 2.8860 5.0217 17.8066 24.6042 37.7687</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">17.7604 24.5134 37.7542 42.6394 49.7458 66.3911 75.5161 77.2431 111.9899 142.5580 166.7197 183.5123 188.6151 200.5109 214.5622 230.5059 234.4561 263.1991 266.3867 282.0271 287.4734 292.8661 303.0086 342.0875 356.5614 367.1556 391.4766 425.5751 438.4299 454.9547 466.0577 477.7621 502.1486 521.8010 544.1413 555.1840 573.9723 589.4685 596.5985 612.2344 634.1312 716.9305 722.9600 744.1781 750.8486 753.7606 760.5599 783.0317 785.3569 787.7807 796.4706 803.3901 808.9480 896.7439 899.8842 921.2915 922.7450 964.2508 968.8277 991.9663 992.8425 1011.5796 1028.4809 1041.8709 1059.7015 1075.1433 1085.2503 1087.7294 1114.7111 1139.4316 1156.2110 1163.0867 1166.8732 1198.3398 1206.7863 1219.2264 1222.5943 1252.7031 1263.5939 1268.2632 1289.4229 1293.3410 1301.2778 1352.1315 1357.3925 1360.9588 1364.2708 1371.4743 1387.5962 1388.1895 1394.2778 1399.0913 1426.1619 1431.2720 1453.8110 1463.5580 1464.4386 1469.4791 1470.3751 1473.5178 1478.3368 1486.2570 1486.4560 1489.8977 1491.0909 1501.1282 1556.7453 1565.3459 1612.2453 1620.3031 2845.8376 2856.9326 2883.8146 2958.3867 2981.2719 2982.5382 3013.0438 3030.5593 3034.2129 3035.4780 3072.5888 3074.4557 3082.5022 3089.7149 3092.2968 3103.2930 3127.6215 3162.4541 3198.0828 3221.9797 3557.1165 3581.0523</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.7984 3.6572 5.6072 4.1160 3.5057 1.9263 4.6155 3.2979 2.6633 4.6176 2.6785 3.9697 2.1686 2.7074 2.5044 2.0630 2.2331 1.6842 2.6653 3.7301 1.9590 3.0568 2.5656 1.1234 3.0683 5.0361 8.8016 2.8820 3.2839 3.1646 3.5582 7.1789 5.0538 4.3708 5.5595 6.4661 2.6915 2.5385 5.2656 3.0479 2.6560 4.7031 5.1423 6.1808 1.4830 3.4945 5.0348 3.4488 1.6725 2.9934 1.1797 1.5653 4.1525 1.4225 1.9021 5.3689 1.4406 1.6362 2.8942 2.2962 2.0035 1.5439 2.8423 1.4782 2.6640 1.9074 2.4085 2.0041 1.8536 1.8701 1.9677 1.3047 1.7480 3.3608 2.2042 2.0771 1.8139 2.0603 1.5069 1.8426 1.2624 1.3220 8.0760 1.8235 1.4925 5.1906 1.3606 1.4439 1.2329 1.2378 2.3851 1.5481 3.1314 2.8898 1.3118 1.2718 1.4894 1.0658 1.6163 1.1648 1.0644 1.0642 1.0448 1.1364 2.7297 2.7086 5.5621 2.6627 4.4606 6.2943 1.0723 1.0716 1.0708 1.0391 1.0356 1.0358 1.0852 1.0877 1.0994 1.0873 1.0984 1.0977 1.0948 1.1004 1.1003 1.0868 1.0970 1.0922 1.0914 1.0954 1.0749 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0009 0.0013 0.0047 0.0044 0.0051 0.0050 0.0155 0.0116 0.0197 0.0553 0.0439 0.0788 0.0455 0.0641 0.0679 0.0646 0.0723 0.0687 0.1114 0.1748 0.0954 0.1545 0.1388 0.0775 0.2298 0.4000 0.7947 0.3075 0.3719 0.3859 0.4554 0.9655 0.7508 0.7012 0.9699 1.1743 0.5224 0.5197 1.1042 0.6731 0.6293 1.4243 1.5836 2.0167 0.4926 1.1698 1.7159 1.2459 0.6078 1.0945 0.4409 0.5953 1.6010 0.6740 0.9075 2.6849 0.7227 0.8964 1.6006 1.3313 1.1636 0.9309 1.7714 0.9454 1.7626 1.2991 1.6713 1.3970 1.3571 1.4305 1.5498 1.0399 1.4023 2.8435 1.8913 1.8192 1.5975 1.9049 1.4175 1.7462 1.2367 1.3029 8.0572 1.9642 1.6202 5.6645 1.4921 1.6001 1.3986 1.4054 2.7318 1.7854 3.7526 3.4879 1.6335 1.6050 1.8820 1.3560 2.0589 1.4900 1.3706 1.3850 1.3602 1.4863 3.5758 3.5960 7.9419 3.8441 6.8314 9.7362 5.1166 5.1534 5.2468 5.3580 5.4233 5.4288 5.8048 5.8859 5.9635 5.9025 6.1098 6.1130 6.1290 6.1895 6.1988 6.1664 6.3224 6.4358 6.5770 6.7002 8.0133 8.0544</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">1.4485 0.0026 0.1147 0.2776 0.6381 0.3528 0.0125 0.2728 0.5407 0.3020 0.2777 1.2355 1.1708 2.3818 2.2642 1.6627 5.1564 0.6848 1.5789 0.5700 3.9716 0.9179 1.3237 119.2207 6.7372 1.7605 1.1736 3.8598 10.2701 8.9600 2.4951 8.2957 0.5062 27.4580 1.3639 27.3259 29.4713 14.1186 3.3724 0.3340 20.0343 0.8836 0.2594 6.1119 47.2564 13.9975 15.5118 5.5106 59.4813 10.8186 9.1207 7.8652 31.7976 2.0495 3.2904 21.2372 7.8522 5.2803 22.0342 10.9942 12.8246 21.6350 12.6628 6.0590 45.5744 18.6238 38.3592 55.7868 12.7395 121.7556 10.5884 19.7155 17.0515 3.8298 39.9726 3.4582 3.6976 144.9136 9.4256 60.7521 31.6552 27.0464 41.2278 10.2692 9.8238 40.4851 0.9414 0.4308 17.1488 21.5465 5.0519 24.9203 4.1564 26.2525 33.7049 92.9992 154.0939 6.3424 81.2520 69.0925 32.0073 8.4702 16.4604 18.9756 28.0694 337.0407 269.9872 351.6825 57.3593 16.7651 53.0789 175.2628 87.4666 24.6701 30.6182 29.4982 13.5680 10.9195 17.0585 14.7143 29.5942 88.0731 23.9447 41.6752 35.8702 23.9435 23.4427 16.9034 13.8936 2.4805 34.4599 47.0562</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
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                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N4OS/c1-4-22(5-2)9-13-8-14(6-7-15(13)23)21-17-16-12(3)10-24-18(16)20-11-19-17/h6-8,10-11,21,23H,4-5,9H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
